General Information of the Compound
Compound ID
CP0482933
Compound Name
(4S,6S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
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Structure
Formula
C16H18FN3OS
Molecular Weight
319.405
Canonical SMILES
Cc1noc(C)c1[C@@H]1C[C@](C)(N=C(N)S1)c1ccc(F)cc1
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InChI
InChI=1S/C16H18FN3OS/c1-9-14(10(2)21-20-9)13-8-16(3,19-15(18)22-13)11-4-6-12(17)7-5-11/h4-7,13H,8H2,1-3H3,(H2,18,19)/t13-,16-/m0/s1
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InChIKey
FPSHMYZLWGHMSY-BBRMVZONSA-N
Physicochemical Property
logP
3.83864
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
64.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
22

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 118513484
ChEMBL ID
CHEMBL4593386
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000008 H4 Homo sapiens (Human)  1
1
IC50 = 600 nM
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